Compound Detail

CHEMBL474386

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Cc1nc(N(C)c2ccc(N=[N+]=[N-])cc2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL474386
Phase	Preclinical
Structure Type	MOL
InChI Key	COYWAYUWYWGJBC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.3

MW (Da)

4.65

ALogP

HBA

HBD

77.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	EC50	8.3	8.02	5.0	3
SNU-398 CHEMBL614454	EC50	7.96	7.96	11.0	1
HCT-116 CHEMBL394	EC50	7.92	7.92	12.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	EC50	=	5.0	nM	8.3	Induction of apoptosis in human T47D cells assessed as caspase cascade activatio...	-
T47D	EC50	=	11.0	nM	7.96	Induction of apoptosis in human T47D cells assessed as caspase activation after ...	19296653
SNU-398	EC50	=	11.0	nM	7.96	Induction of apoptosis in human SNU398 cells assessed as caspase activation afte...	19296653
HCT-116	EC50	=	12.0	nM	7.92	Induction of apoptosis in human HCT116 cells assessed as caspase activation afte...	19296653
T47D	EC50	=	16.0	nM	7.8	Induction of apoptosis in human T47D cells assessed as caspase cascade activatio...	-

PubMed	DOI	Target Context	# Activities
19296653	10.1021/jm801315b	T47D	1
19296653	10.1021/jm801315b	HCT-116	1
19296653	10.1021/jm801315b	SNU-398	1

Data from ChEMBL 36 via Core Engine